>compound Diethanolamine_Diethanolamine
#instrument UPLC Q-Tof Premier, Waters
>formula C4H11NO2
#smiles OCCNCCO
#RECORD LC-ESI-QTOF_train_data/PR100132.txt
>charge 1
>ionization [M+H]+
>parentmass 106.08677

>collision 5-60
88.0778 19.4
106.0293 13.52
106.0868 823.8

